3-[[methyl(propyl)amino]methyl]benzoic acid

C12H17NO2 — CID 43271448

IUPAC3-[[methyl(propyl)amino]methyl]benzoic acid
SMILESCCCN(C)Cc1cccc(C(=O)O)c1
InChIInChI=1S/C12H17NO2/c1-3-7-13(2)9-10-5-4-6-11(8-10)12(14)15/h4-6,8H,3,7,9H2,1-2H3,(H,14,15)
InChIKeyXRWCKDSIBMRSOR-UHFFFAOYSA-N
MW207.27 g/mol
LogP2.23
Rot. Bonds5

About 3-[[methyl(propyl)amino]methyl]benzoic acid

3-[[methyl(propyl)amino]methyl]benzoic acid (PubChem CID 43271448) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is 3-[[methyl(propyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[methyl(propyl)amino]methyl]benzoic acid
PubChem CID43271448
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Name3-[[methyl(propyl)amino]methyl]benzoic acid
SMILESCCCN(C)Cc1cccc(C(=O)O)c1
InChIInChI=1S/C12H17NO2/c1-3-7-13(2)9-10-5-4-6-11(8-10)12(14)15/h4-6,8H,3,7,9H2,1-2H3,(H,14,15)
InChIKeyXRWCKDSIBMRSOR-UHFFFAOYSA-N
XLogP2.23
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[[2-(dimethylamino)ethyl-methylamino]methyl]benzoic acid
CID 63695430
3-[[methyl(2-phenylethyl)amino]methyl]benzoic acid
CID 65486667
3-[[methyl(prop-2-ynyl)amino]methyl]benzoic acid
CID 167716180
3-[[methyl(2-pyrazol-1-ylethyl)amino]methyl]benzoic acid
CID 136550505
4-[[methyl(propyl)amino]methyl]benzoic acid
CID 39241525
3-[[methyl(pentan-3-yl)amino]methyl]benzoic acid
CID 43571320
3-[[(3-cyanophenyl)methyl-methylamino]methyl]benzoic acid
CID 62970028
3-[[hept-6-enyl(methyl)amino]methyl]benzoic acid
CID 122029140
3-[[benzyl(ethyl)amino]methyl]benzoic acid
CID 22685949
3-[[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]methyl]benzoic acid
CID 54940692
3-[[methyl-[(5-methylfuran-2-yl)methyl]amino]methyl]benzoic acid
CID 43526411
3-[[methyl(pyridin-2-ylmethyl)amino]methyl]benzoic acid
CID 43565174

Frequently Asked Questions

What is the IUPAC name of 3-[[methyl(propyl)amino]methyl]benzoic acid?
The IUPAC name of 3-[[methyl(propyl)amino]methyl]benzoic acid (CID 43271448) is 3-[[methyl(propyl)amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[methyl(propyl)amino]methyl]benzoic acid?
The canonical SMILES for 3-[[methyl(propyl)amino]methyl]benzoic acid is CCCN(C)Cc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[methyl(propyl)amino]methyl]benzoic acid?
The InChIKey is XRWCKDSIBMRSOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2/c1-3-7-13(2)9-10-5-4-6-11(8-10)12(14)15/h4-6,8H,3,7,9H2,1-2H3,(H,14,15).
What are the key properties of 3-[[methyl(propyl)amino]methyl]benzoic acid?
3-[[methyl(propyl)amino]methyl]benzoic acid has a molecular weight of 207.27 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[methyl(propyl)amino]methyl]benzoic acid is sourced from PubChem (CID 43271448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).